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PUBCHEM-ZINC06506224

 MMsINC code: MMs03775286
Type: Neutral
Formula: C19H18F3N3OS
SMILES:   S(CCC(NC(=O)c1ccccc1C(F)(F)F)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C19H18F3N3OS/c1-27-11-10-16(17-23-14-8-4-5-9-15(14)24-17)25-18(26)12-6-2-3-7-13(12)19(20,21)22/h2-9,16H,10-11H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.433 g/mol  logS: -5.80063  SlogP: 5.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106667  Sterimol/B1: 2.34969  Sterimol/B2: 3.00636  Sterimol/B3: 5.09245
  Sterimol/B4: 10.2982  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 626.314  Positive charged surface: 316.611  Negative charged surface: 309.703  Volume: 341.5
  Hydrophobic surface: 457.018  Hydrophilic surface: 169.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.